#------------------------------------------------------------------------------ #$Date: 2010-06-08 21:54:03 +0300 (Tue, 08 Jun 2010) $ #$Revision: 1208 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225873.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2225873_Fobs loop_ _publ_author_name 'Cui, Jiang-Dong' 'Zhong, Kai-Long' 'Liu, Yan-Yun' _publ_section_title ; Bis(1,10-phenanthroline-\k^2^N,N')(sulfato-\k^2^O,O')zinc(II) propane-1,3-diol solvate ; _journal_coeditor_code HB5408 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m564 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.780 _cell_angle_gamma 90.000 _cell_length_a 18.3300 _cell_length_b 12.4060 _cell_length_c 13.2150 _exptl_crystal_F_000 1231.75 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb5408Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 345.42 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 15205.39 16796.78 180.24 o 6 0 0 122.26 111.10 45.59 o 8 0 0 572.48 471.78 58.91 o 10 0 0 7515.20 7638.40 481.99 o 12 0 0 5609.47 6052.86 183.90 o 14 0 0 11534.20 11810.47 233.67 o 16 0 0 639.33 685.43 112.95 o 18 0 0 3185.81 2951.04 197.22 o 3 1 0 26224.29 26784.24 185.96 o 5 1 0 4588.59 3718.77 56.89 o 7 1 0 316.23 144.29 34.90 o 9 1 0 484.11 420.35 53.36 o 11 1 0 216.73 211.13 53.95 o 13 1 0 685.81 611.26 52.19 o 15 1 0 3612.32 3657.47 153.59 o 17 1 0 550.16 499.86 140.43 o 0 2 0 48852.26 45196.23 490.60 o 2 2 0 49.49 17.14 17.83 o 4 2 0 18252.76 19510.04 160.33 o 6 2 0 69.86 152.17 36.34 o 8 2 0 355.41 357.47 38.05 o 10 2 0 3640.61 3646.46 101.29 o 12 2 0 985.51 854.30 64.06 o 14 2 0 737.37 705.10 72.73 o 16 2 0 147.46 197.87 134.17 o 18 2 0 306.51 182.90 74.91 o 1 3 0 617.98 753.53 25.56 o 3 3 0 12803.29 12401.55 86.05 o 5 3 0 3042.04 2538.34 51.29 o 7 3 0 4585.65 4224.14 74.33 o 9 3 0 3844.80 3653.30 93.33 o 11 3 0 1270.56 1236.21 71.83 o 13 3 0 1410.32 1251.68 77.58 o 15 3 0 1815.78 1764.15 120.60 o 17 3 0 308.25 221.89 112.32 o 0 4 0 5322.27 5486.44 55.06 o 2 4 0 3249.44 2937.04 32.76 o 4 4 0 574.69 845.79 55.40 o 6 4 0 3510.37 3135.92 63.54 o 8 4 0 445.71 313.12 34.02 o 10 4 0 465.18 403.91 49.11 o 12 4 0 48.60 123.54 44.72 o 14 4 0 0.84 6.91 52.89 o 16 4 0 95.73 68.91 51.09 o 1 5 0 1524.57 1505.07 33.22 o 3 5 0 11214.92 11987.89 87.38 o 5 5 0 5362.29 5860.57 62.67 o 7 5 0 8582.98 8854.10 88.94 o 9 5 0 3386.28 3475.51 79.41 o 11 5 0 4041.32 4218.77 121.88 o 13 5 0 3199.37 3220.83 170.08 o 15 5 0 1127.75 1210.15 188.02 o 17 5 0 2440.67 2753.17 121.39 o 0 6 0 3741.69 3630.79 68.07 o 2 6 0 21116.94 21881.11 121.25 o 4 6 0 56.53 125.74 31.28 o 6 6 0 1425.25 1385.71 38.34 o 8 6 0 3692.62 3710.01 74.39 o 10 6 0 2242.98 2288.05 74.40 o 12 6 0 2204.79 2306.85 115.69 o 14 6 0 805.93 883.77 171.48 o 16 6 0 532.50 573.76 151.58 o 1 7 0 53.84 47.77 26.87 o 3 7 0 2102.40 2330.82 58.50 o 5 7 0 1.61 98.32 40.99 o 7 7 0 189.32 184.99 38.04 o 9 7 0 3.46 61.38 47.81 o 11 7 0 422.51 398.03 46.18 o 13 7 0 0.83 62.35 101.27 o 15 7 0 246.42 54.64 124.63 o 0 8 0 14793.72 15135.05 175.43 o 2 8 0 10876.49 10718.94 146.03 o 4 8 0 1057.06 830.85 57.01 o 6 8 0 2248.44 2074.10 75.73 o 8 8 0 4642.99 4435.53 82.43 o 10 8 0 2607.14 2480.93 122.85 o 12 8 0 2538.05 2824.82 200.89 o 14 8 0 1183.64 1127.26 149.54 o 1 9 0 2269.02 2339.99 48.50 o 3 9 0 241.03 288.30 45.44 o 5 9 0 1497.18 1673.45 99.83 o 7 9 0 1597.06 1560.70 86.71 o 9 9 0 853.63 868.09 107.78 o 11 9 0 835.60 776.04 52.98 o 13 9 0 930.75 948.89 150.95 o 0 10 0 4081.14 4381.07 121.00 o 2 10 0 16.12 153.48 47.56 o 4 10 0 5.23 13.20 37.63 o 6 10 0 62.75 64.83 41.20 o 8 10 0 7.62 4.17 50.13 o 10 10 0 91.94 174.40 132.56 o 12 10 0 96.65 256.29 136.09 o 1 11 0 471.41 527.85 51.17 o 3 11 0 529.28 539.23 71.72 o 5 11 0 296.37 363.88 54.65 o 7 11 0 977.91 967.76 91.11 o 9 11 0 839.15 810.28 141.45 o 11 11 0 342.96 244.52 102.11 o 0 12 0 487.82 556.76 106.32 o 2 12 0 403.48 407.34 54.49 o 4 12 0 115.27 109.90 39.58 o 6 12 0 17.34 69.29 34.03 o 8 12 0 0.53 5.96 82.89 o 10 12 0 62.88 285.65 133.88 o 1 13 0 2214.39 2129.18 123.18 o 3 13 0 2315.08 2240.87 155.93 o 5 13 0 814.89 766.54 73.36 o 7 13 0 2040.41 2146.66 157.33 o 0 14 0 4003.88 4224.18 208.70 o 2 14 0 1801.64 2048.46 142.61 o 4 14 0 1247.67 1191.41 162.57 o -19 1 1 1045.96 918.38 86.50 o -17 1 1 1694.94 1563.61 118.31 o -15 1 1 935.08 921.94 64.45 o -13 1 1 5841.65 5923.11 154.27 o -11 1 1 5081.63 4864.62 111.80 o -9 1 1 8581.27 8324.48 133.75 o -7 1 1 8358.38 7941.28 188.66 o -5 1 1 7933.93 7387.90 199.86 o 1 1 1 2802.99 2686.05 21.31 o 3 1 1 540.27 711.28 42.81 o 5 1 1 1369.28 1292.78 55.08 o 7 1 1 9700.91 9664.32 121.89 o 9 1 1 3669.35 3274.95 70.38 o 11 1 1 3867.76 3699.42 108.74 o 13 1 1 912.96 782.16 58.37 o 15 1 1 1001.04 1171.27 105.27 o 17 1 1 632.17 723.35 80.26 o -18 2 1 409.01 361.13 98.38 o -16 2 1 3010.29 2936.36 171.59 o -14 2 1 226.86 169.40 53.60 o -12 2 1 4807.76 4824.77 112.95 o -10 2 1 2021.26 2231.71 86.44 o -8 2 1 2253.26 2661.56 88.23 o -6 2 1 3264.00 4050.80 73.01 o -4 2 1 135.47 114.73 66.26 o -2 2 1 2901.57 3032.53 51.98 o 0 2 1 998.98 744.73 25.52 o 2 2 1 109140.66 82148.65 915.31 o 4 2 1 269.65 297.85 32.31 o 6 2 1 64.73 51.00 34.64 o 8 2 1 103.68 91.30 39.18 o 10 2 1 782.09 901.25 75.18 o 12 2 1 2494.03 2618.31 86.16 o 14 2 1 1065.23 1159.25 72.54 o 16 2 1 549.96 483.15 92.02 o -17 3 1 52.19 54.49 68.83 o -15 3 1 1049.43 1095.24 74.98 o -13 3 1 5016.95 5683.02 157.69 o -11 3 1 1672.52 1755.34 81.66 o -9 3 1 3332.72 3344.13 116.26 o -7 3 1 259.98 229.35 43.00 o -5 3 1 1949.89 2102.03 62.17 o -3 3 1 6176.38 6450.95 68.32 o -1 3 1 2212.99 2540.24 51.82 o 1 3 1 119314.30 111050.60 1183.70 o 3 3 1 17275.91 17676.70 113.79 o 5 3 1 12341.66 13675.61 95.42 o 7 3 1 741.94 725.13 48.57 o 9 3 1 2229.35 2342.26 71.55 o 11 3 1 1425.55 1275.39 83.55 o 13 3 1 776.26 830.87 58.01 o 15 3 1 881.75 903.35 251.44 o 17 3 1 4.71 34.90 63.36 o -18 4 1 1781.15 1910.31 124.37 o -16 4 1 2743.80 2736.50 122.78 o -14 4 1 5423.46 5629.17 278.69 o -12 4 1 6560.86 6624.99 167.34 o -10 4 1 9870.54 10094.31 159.86 o -8 4 1 6496.54 6404.95 105.24 o -6 4 1 4423.10 3829.66 65.87 o -4 4 1 756.61 536.36 53.57 o -2 4 1 2304.44 1817.49 41.78 o 0 4 1 11971.93 11029.00 65.98 o 2 4 1 95379.46 109828.19 470.89 o 4 4 1 35509.35 38240.03 341.51 o 6 4 1 307.53 118.82 41.71 o 8 4 1 3069.42 2855.66 187.46 o 10 4 1 4706.02 4607.89 98.44 o 12 4 1 4967.47 5061.62 163.15 o 14 4 1 2591.42 2650.08 133.17 o 16 4 1 3464.56 3761.43 169.17 o -17 5 1 724.67 776.40 151.76 o -15 5 1 935.71 907.68 85.11 o -13 5 1 3166.98 2940.85 152.40 o -11 5 1 6701.32 6652.52 130.52 o -9 5 1 4626.15 4521.46 88.43 o -7 5 1 12474.08 12236.92 159.18 o -5 5 1 2384.93 1909.03 54.56 o -3 5 1 3142.28 2778.47 42.39 o -1 5 1 834.17 637.49 24.86 o 1 5 1 1201.62 1028.61 33.39 o 3 5 1 12857.50 13455.67 95.10 o 5 5 1 10706.53 9908.17 106.52 o 7 5 1 7324.95 7093.62 104.80 o 9 5 1 5222.41 5252.06 105.27 o 11 5 1 1744.69 1681.35 99.61 o 13 5 1 1147.12 1134.68 95.35 o 15 5 1 735.71 597.51 70.02 o -16 6 1 24.34 52.86 63.30 o -14 6 1 3.37 99.63 66.90 o -12 6 1 222.01 199.12 40.42 o -10 6 1 77.48 83.44 41.90 o -8 6 1 74.66 96.73 55.38 o -6 6 1 90.37 89.69 41.78 o -4 6 1 1569.17 1448.20 42.29 o -2 6 1 1604.22 1542.84 36.59 o 0 6 1 3572.12 3372.78 43.11 o 2 6 1 7082.13 7392.62 78.48 o 4 6 1 7525.61 7657.73 108.91 o 6 6 1 4302.97 4812.41 59.15 o 8 6 1 628.45 583.94 42.38 o 10 6 1 110.22 126.63 35.02 o 12 6 1 8.71 86.43 63.52 o 14 6 1 181.98 142.59 61.92 o 16 6 1 326.35 294.96 89.75 o -17 7 1 48.71 107.95 92.05 o -15 7 1 11.93 45.91 52.53 o -13 7 1 860.38 997.32 74.07 o -11 7 1 181.12 157.52 42.18 o -9 7 1 23.51 56.37 31.50 o -7 7 1 66.98 150.28 44.90 o -5 7 1 1152.71 1162.71 37.79 o -3 7 1 4434.48 4698.49 65.09 o -1 7 1 5455.57 5944.07 68.19 o 1 7 1 12032.39 13399.33 137.93 o 3 7 1 75.41 145.58 29.91 o 5 7 1 615.50 710.25 51.63 o 7 7 1 349.69 292.16 28.22 o 9 7 1 47.32 94.61 34.37 o 11 7 1 38.23 89.71 36.82 o 13 7 1 243.16 235.42 57.25 o 15 7 1 469.80 211.63 88.65 o -16 8 1 722.01 732.58 123.88 o -14 8 1 180.34 147.09 47.34 o -12 8 1 900.96 909.18 68.74 o -10 8 1 747.48 724.67 67.36 o -8 8 1 699.98 646.70 34.42 o -6 8 1 340.73 319.95 27.76 o -4 8 1 56.45 66.79 28.93 o -2 8 1 46.52 75.45 23.40 o 0 8 1 3155.51 3205.94 43.74 o 2 8 1 34.62 68.17 33.78 o 4 8 1 173.37 207.58 35.43 o 6 8 1 1165.24 1262.81 61.63 o 8 8 1 966.33 957.47 69.03 o 10 8 1 321.96 332.29 70.49 o 12 8 1 578.43 660.23 58.03 o 14 8 1 62.68 -59.38 79.80 o -15 9 1 750.80 819.49 115.05 o -13 9 1 3759.85 3913.55 271.07 o -11 9 1 3887.56 4322.92 135.83 o -9 9 1 4213.62 4016.92 84.65 o -7 9 1 3963.67 3969.70 99.12 o -5 9 1 3583.71 3538.50 79.66 o -3 9 1 1344.90 1280.60 42.69 o -1 9 1 8284.27 8758.58 87.19 o 1 9 1 1258.60 1219.81 54.78 o 3 9 1 3298.78 3071.53 129.02 o 5 9 1 2524.48 2598.75 84.16 o 7 9 1 4246.40 4346.46 129.04 o 9 9 1 5820.23 6073.73 284.64 o 11 9 1 2966.51 2995.03 384.22 o 13 9 1 1368.37 1546.17 157.94 o -14 10 1 1639.34 1892.77 169.56 o -12 10 1 1823.96 1876.38 180.74 o -10 10 1 1665.59 1716.36 148.26 o -8 10 1 2965.52 2982.25 132.68 o -6 10 1 2821.34 2703.35 110.18 o -4 10 1 2282.45 2007.13 72.13 o -2 10 1 679.58 596.95 46.10 o 0 10 1 6606.90 6487.95 110.27 o 2 10 1 5478.62 5406.79 178.29 o 4 10 1 4584.57 4762.92 131.77 o 6 10 1 1559.41 1584.62 106.81 o 8 10 1 3924.78 3991.85 218.26 o 10 10 1 1670.60 1768.99 173.55 o 12 10 1 591.72 761.02 115.59 o -13 11 1 1.59 32.12 81.01 o -11 11 1 8.05 32.78 93.48 o -9 11 1 0.52 75.60 78.92 o -7 11 1 0.78 19.99 45.16 o -5 11 1 15.83 80.29 30.89 o -3 11 1 2.97 107.20 35.50 o -1 11 1 303.48 300.10 42.31 o 1 11 1 159.57 165.49 37.67 o 3 11 1 198.85 160.32 55.35 o 5 11 1 141.25 137.08 37.78 o 7 11 1 342.23 244.30 75.29 o 9 11 1 372.00 336.26 117.90 o 11 11 1 3.00 33.00 75.83 o -10 12 1 310.91 307.43 104.76 o -8 12 1 372.41 410.88 144.06 o -6 12 1 1260.59 1221.14 88.08 o -4 12 1 712.31 681.95 59.96 o -2 12 1 315.02 470.58 56.77 o 0 12 1 845.07 882.97 55.08 o 2 12 1 2450.92 2334.43 85.72 o 4 12 1 21.97 104.04 41.44 o 6 12 1 278.35 250.88 67.94 o 8 12 1 988.77 1154.42 143.23 o -9 13 1 385.62 451.06 111.39 o -7 13 1 1260.98 1193.46 137.50 o -5 13 1 784.59 812.38 65.51 o -3 13 1 307.69 369.50 108.06 o -1 13 1 239.38 181.51 60.11 o 1 13 1 12.21 85.57 37.45 o 3 13 1 325.86 321.07 70.29 o 5 13 1 798.02 687.25 71.25 o 7 13 1 518.25 604.55 126.96 o -6 14 1 98.91 106.04 46.07 o -4 14 1 60.29 105.27 91.33 o -2 14 1 446.95 482.63 97.93 o 0 14 1 280.87 284.01 107.41 o 2 14 1 689.57 682.35 92.96 o 4 14 1 28.11 125.85 57.78 o -18 0 2 1028.07 1000.41 146.21 o -16 0 2 233.48 159.84 94.82 o -14 0 2 18509.36 20044.83 458.52 o -12 0 2 9106.21 9061.48 362.04 o -10 0 2 8700.07 9075.04 273.68 o -8 0 2 6083.98 5612.92 156.00 o -6 0 2 574.65 432.95 127.27 o -4 0 2 69352.18 81547.77 875.92 o -2 0 2 58887.82 43776.44 1096.95 o 4 0 2 9090.36 8569.50 150.39 o 6 0 2 27581.33 29897.98 234.19 o 8 0 2 32.51 41.13 63.58 o 10 0 2 2829.22 2990.09 136.12 o 12 0 2 3776.55 3833.47 145.44 o 14 0 2 5365.31 5194.09 251.87 o 16 0 2 3518.79 3369.82 192.73 o -19 1 2 455.55 595.18 94.27 o -17 1 2 3423.68 3498.71 185.50 o -15 1 2 293.97 253.44 63.71 o -13 1 2 2601.36 2798.22 125.70 o -11 1 2 239.39 171.72 70.21 o -9 1 2 6197.08 6107.59 99.21 o -7 1 2 5202.70 4625.59 138.50 o -5 1 2 15964.48 15429.30 167.06 o -3 1 2 7448.63 7652.33 131.90 o -1 1 2 1817.43 1983.45 34.05 o 1 1 2 22514.32 24860.42 130.05 o 3 1 2 2824.11 2498.48 64.96 o 5 1 2 5512.18 5482.42 67.46 o 7 1 2 392.34 678.60 50.19 o 9 1 2 1391.60 1396.80 70.56 o 11 1 2 1154.54 1185.49 92.18 o 13 1 2 1380.87 1347.78 73.45 o 15 1 2 1260.91 1496.89 109.26 o -18 2 2 100.97 39.33 67.75 o -16 2 2 821.65 740.39 91.88 o -14 2 2 4189.17 4316.13 183.99 o -12 2 2 2516.17 2817.99 146.51 o -10 2 2 408.52 413.83 79.11 o -8 2 2 29.91 33.33 55.76 o -6 2 2 4851.54 4686.59 162.97 o -4 2 2 958.74 956.09 72.59 o -2 2 2 10907.35 11420.58 100.63 o 0 2 2 5487.94 6067.43 50.84 o 2 2 2 39.92 23.77 18.07 o 4 2 2 5820.04 5693.92 55.79 o 6 2 2 7047.61 7930.74 96.55 o 8 2 2 116.28 58.45 43.86 o 10 2 2 6.23 99.45 62.76 o 12 2 2 90.97 117.88 58.47 o 14 2 2 4.28 130.90 107.83 o 16 2 2 3.86 57.17 59.35 o -19 3 2 284.72 267.85 75.50 o -17 3 2 1857.43 1801.61 130.93 o -15 3 2 274.60 276.45 61.02 o -13 3 2 683.22 599.63 68.84 o -11 3 2 5652.45 5346.36 129.87 o -9 3 2 7820.37 7339.98 219.63 o -7 3 2 5947.88 5084.24 104.45 o -5 3 2 2090.65 1668.80 71.50 o -3 3 2 325.87 439.09 42.74 o -1 3 2 4360.71 4209.80 82.98 o 1 3 2 16579.76 18272.36 94.30 o 3 3 2 21477.98 24036.78 129.58 o 5 3 2 6389.07 6375.48 66.71 o 7 3 2 114.80 80.59 28.82 o 9 3 2 2312.80 2167.63 86.52 o 11 3 2 611.18 530.14 122.98 o 13 3 2 335.55 210.09 52.19 o 15 3 2 140.79 186.93 64.12 o -18 4 2 14.51 35.41 72.46 o -16 4 2 126.98 102.03 81.73 o -14 4 2 30.69 88.59 42.11 o -12 4 2 221.42 131.60 52.69 o -10 4 2 78.49 97.51 44.45 o -8 4 2 3149.01 2944.55 83.04 o -6 4 2 4733.35 4271.00 85.30 o -4 4 2 1317.76 1178.29 53.31 o -2 4 2 319.70 289.77 27.30 o 0 4 2 2058.31 2120.52 52.10 o 2 4 2 1779.13 2196.69 34.58 o 4 4 2 1802.41 1939.10 46.94 o 6 4 2 450.65 401.00 31.93 o 8 4 2 542.58 466.34 42.03 o 10 4 2 165.76 172.22 40.25 o 12 4 2 424.89 309.80 56.40 o 14 4 2 69.16 48.81 46.43 o 16 4 2 61.82 17.63 97.24 o -17 5 2 345.83 292.94 51.42 o -15 5 2 1250.75 1522.73 340.86 o -13 5 2 247.58 172.76 50.16 o -11 5 2 16307.28 16658.88 230.63 o -9 5 2 8791.51 9103.70 108.94 o -7 5 2 16716.74 17463.87 212.83 o -5 5 2 11088.48 11721.61 147.75 o 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